2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C27H21F2N5O3S — CID 171903006

About 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171903006) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
• PubChem CID: 171903006
• Molecular Formula: C27H21F2N5O3S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
• SMILES: COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCC(F)(F)C6)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C27H21F2N5O3S/c1-37-18-5-3-15(11-30)20(9-18)23-10-21-24(38-23)25(35)34(26(36)32-21)22-13-31-12-16-2-4-17(8-19(16)22)33-7-6-27(28,29)14-33/h2-5,8-10,12-13,21,24H,6-7,14H2,1H3,(H,32,36)
• InChIKey: RMNAEDOIYXFIMP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?

The IUPAC name of 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171903006) is 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

What is the SMILES notation for 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?

The canonical SMILES for 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCC(F)(F)C6)cc45)C(=O)C3S2)c1.

What is the InChIKey of 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?

The InChIKey is RMNAEDOIYXFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-37-18-5-3-15(11-30)20(9-18)23-10-21-24(38-23)25(35)34(26(36)32-21)22-13-31-12-16-2-4-17(8-19(16)22)33-7-6-27(28,29)14-33/h2-5,8-10,12-13,21,24H,6-7,14H2,1H3,(H,32,36).

What are the key properties of 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?

2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 533.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171903006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).